N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 630348
• 分子式: C14H11N3O2S
• 平均质量: 285.32104
• 单一同位素质量: 285.05719761
• SMILES: n1c(scc1CNC(=O)c1nocc1)c1ccccc1
• Canonical SMILES: O=C(c1nocc1)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C14H11N3O2S/c18-13(12-6-7-19-17-12)15-8-11-9-20-14(16-11)10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,18)
• InChIKey: PMWUSUCBYXOELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.117398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2873569
• LogD (pH = 7.4): 2.2874572
• Log P: 2.287466
• 摩尔折射率: 85.5035 cm^3
• 极化性: 28.664667 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.93
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4